title: A relation between kinetic-energy density and the band gap in alkali and alkaline-earth oxides.
abstract: Alkali and alkaline-earth oxides are analysed by means of Bader's atom-in-molecule theory and density functional theory. Particular attention is devoted to the analysis of properties of the bond critical points. A linear relation is found between the kinetic-energy density at the bond critical point between cation and anion and the electronic band gap. This result might shed new light on the relationship between ground-state density, the nature of the bonds and insulating behaviour. Its generality is discussed.
authors.affiliation: The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Trieste, Italy. nseriani@ictp.it
authors.forename: Nicola
authors.initials: N
authors.lastname: Seriani